D.  Mishra, Pal, S., and Krishnamurty, S., ?Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method?, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.

T. Sartaj Khan, Singh, D., Samal, P. Paramita, Krishnamurty, S., and Dhepe, P. Laxmikant, ?Mechanistic investigations on the catalytic transfer hydrogenation of lignin-derived monomers over Ru catalysts: theoretical and kinetic studies?, ACS Sustainable Chemistry & Engineering, vol. 9, no. 42, pp. 14040-14050, 2021.

P. Paramita Samal, Poonam,, and Krishnamurty, S., ?Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene?, vol. 566, p. 150586, 2021.

S. B.  Nikam, Singh, C. Pratap, Krishnamurty, S., and Asha, S. K., ?Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization?, European Polymer Journal, vol. 181, p. 111676, 2022.

N. S.  Samudre, Singh, C. Pratap, and Krishnamurty, S., ?Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations?, Molecular Simulation, vol. 49, no. 3, pp. 245-250, 2023.

B. R.  Shivankar, Verma, T. Singh, and Krishnamurty, S., ?In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers?, International Journal of Hydrogen Energy, vol. 133, pp. 91-100, 2025.